NPASS drugs

Drug Information

Drug ID:	NPD196
Drug Name:	BAY-86-9596
Molecular Formula:	C10H12FNO3
Canonical SMILES:	[18F]COc1ccc(cc1)C[C@H](C(=O)O)N
Standard InCHI:	InChI=1S/C10H12FNO3/c11-6-15-8-3-1-7(2-4-8)5-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m1/s1/i11-1
Standard InCHIKey:	GEBHVOHKNWLITQ-DEVVULMSSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD196

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	100
0.1-0.2	788
0.2-0.3	3194
0.3-0.4	9419
0.4-0.5	3529
0.5-0.6	9998
0.6-0.7	3628
0.7-0.8	200
0.8-0.85	20
0.85-0.9	14
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8908	NPC106551
High Similarity	0.8908	NPC188867
High Similarity	0.8908	NPC281686
High Similarity	0.8689	NPC239697
High Similarity	0.8582	NPC66518
High Similarity	0.8571	NPC317741
High Similarity	0.8571	NPC318028
High Similarity	0.8571	NPC318984
High Similarity	0.8571	NPC259800
High Similarity	0.8571	NPC241086

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DIB006461
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	213.08
ALogP	-0.9972
MLogP	2.01
XLogP	-0.788
HDA	3
HBD	2
Rotatable Bonds	8
TPSA	72.55
RO5 Violation	0